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	hartrees
Energy at 0K	-287.867155
Energy at 298.15K	-287.877348
Nuclear repulsion energy	238.428714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3608	30.25
2	A	3601	3475	31.14
3	A	3105	2997	44.83
4	A	3102	2994	38.37
5	A	3079	2971	5.64
6	A	3051	2944	18.51
7	A	3041	2935	24.05
8	A	3027	2921	25.74
9	A	3011	2906	12.16
10	A	1798	1735	256.57
11	A	1616	1560	102.51
12	A	1509	1456	4.06
13	A	1499	1447	5.16
14	A	1491	1438	2.42
15	A	1466	1414	4.60
16	A	1413	1363	2.15
17	A	1406	1357	63.53
18	A	1358	1311	31.22
19	A	1318	1272	26.71
20	A	1265	1221	58.65
21	A	1249	1205	5.69
22	A	1135	1096	0.69
23	A	1115	1076	1.78
24	A	1074	1037	0.99
25	A	1050	1013	2.91
26	A	928	895	1.95
27	A	886	855	0.84
28	A	840	811	3.19
29	A	749	723	5.35
30	A	661	638	4.87
31	A	614	592	14.31
32	A	516	498	3.91
33	A	425	410	1.80
34	A	341	329	2.69
35	A	245	236	0.18
36	A	184	177	8.93
37	A	159	153	180.76
38	A	87	84	0.95
39	A	28	27	4.37

Atom	x (Å)	y (Å)	z (Å)
C1	-2.737	-0.206	0.038
H2	-2.875	-0.424	1.103
H3	-3.529	0.486	-0.264
H4	-2.887	-1.142	-0.512
C5	-1.353	0.389	-0.232
H6	-1.253	0.633	-1.296
H7	-1.227	1.333	0.304
C8	-0.214	-0.548	0.176
H9	-0.245	-1.479	-0.403
H10	-0.334	-0.841	1.229
N11	2.197	-0.764	-0.132
H12	3.134	-0.395	-0.121
H13	2.071	-1.760	-0.098
C14	1.160	0.108	0.046
O15	1.329	1.311	0.102

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0961	1.0943	1.0961	1.5298	2.1647	2.1725	2.5494	2.8330	2.7561	4.9683	5.8760	5.0545	3.9089	4.3397
H2	1.0961		1.7679	1.7674	2.1816	3.0832	2.5383	2.8204	3.2096	2.5783	5.2317	6.1328	5.2622	4.2048	4.6566
H3	1.0943	1.7679		1.7674	2.1779	2.5034	2.5179	3.5000	3.8297	3.7682	5.8624	6.7224	6.0358	4.7138	4.9407
H4	1.0961	1.7674	1.7674		2.1853	2.5374	3.0906	2.8235	2.6662	3.1051	5.1127	6.0801	5.0139	4.2722	4.9163
C5	1.5298	2.1816	2.1779	2.1853		1.0964	1.0938	1.5304	2.1790	2.1651	3.7343	4.5567	4.0450	2.5437	2.8558
H6	2.1647	3.0832	2.5034	2.5374	1.0964		1.7475	2.1544	2.5048	3.0651	3.8996	4.6562	4.2673	2.8097	3.0131
H7	2.1725	2.5383	2.5179	3.0906	1.0938	1.7475		2.1409	3.0625	2.5265	4.0395	4.7107	4.5399	2.6953	2.5640
C8	2.5494	2.8204	3.5000	2.8235	1.5304	2.1544	2.1409		1.0974	1.0995	2.4407	3.3650	2.6012	1.5281	2.4170
H9	2.8330	3.2096	3.8297	2.6662	2.1790	2.5048	3.0625	1.0974		1.7552	2.5590	3.5598	2.3528	2.1667	3.2430
H10	2.7561	2.5783	3.7682	3.1051	2.1651	3.0651	2.5265	1.0995	1.7552		2.8753	3.7484	2.8963	2.1292	2.9438
N11	4.9683	5.2317	5.8624	5.1127	3.7343	3.8996	4.0395	2.4407	2.5590	2.8753		1.0069	1.0046	1.3673	2.2615
H12	5.8760	6.1328	6.7224	6.0801	4.5567	4.6562	4.7107	3.3650	3.5598	3.7484	1.0069		1.7302	2.0445	2.4939
H13	5.0545	5.2622	6.0358	5.0139	4.0450	4.2673	4.5399	2.6012	2.3528	2.8963	1.0046	1.7302		2.0838	3.1656
C14	3.9089	4.2048	4.7138	4.2722	2.5437	2.8097	2.6953	1.5281	2.1667	2.1292	1.3673	2.0445	2.0838		1.2157
O15	4.3397	4.6566	4.9407	4.9163	2.8558	3.0131	2.5640	2.4170	3.2430	2.9438	2.2615	2.4939	3.1656	1.2157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.926	C1	C5	H7	110.705
C1	C5	C8	112.833	H2	C1	H3	107.630
H2	C1	H4	107.453	H2	C1	C5	111.288
H3	C1	H4	107.584	H3	C1	C5	111.105
H4	C1	C5	111.583	C5	C8	H9	110.964
C5	C8	H10	109.734	C5	C8	C14	112.541
H6	C5	H7	105.851	H6	C5	C8	109.081
H7	C5	C8	108.186	C8	C14	N11	114.792
C8	C14	O15	123.095	H9	C8	H10	106.058
H9	C8	C14	110.146	H10	C8	C14	107.120
N11	C14	O15	122.112	H12	N11	H13	118.665
H12	N11	C14	118.095	H13	N11	C14	122.191

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.387
2	H	0.113
3	H	0.115
4	H	0.110
5	C	-0.149
6	H	0.103
7	H	0.126
8	C	-0.291
9	H	0.098
10	H	0.123
11	N	-0.522
12	H	0.258
13	H	0.255
14	C	0.405
15	O	-0.358

	x	y	z	Total
	0.344	-3.396	0.021	3.413
CHELPG
AIM
ESP

	x	y	z
x	9.655	-0.341	-0.151
y	-0.341	8.114	0.056
z	-0.151	0.056	6.129

<r²>	217.827
(<r²>)^1/2	14.759

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)